Quantitative assessment of thermo-mechanical properties for carbon nanotube/polyamide 6-6 composites using molecular dynamics simulation
- Quantitative assessment of thermo-mechanical properties for carbon nanotube/polyamide 6-6 composites using molecular dynamics simulation
- Molecular dynamics simulation; nano-composite; thermo-mechanical behaviors; functionalization
- Issue Date
- 2015년 한국고분자학회 춘계학술대회
- , 1-5
- In this paper, molecular dynamics(MD) simulation was carried to predict thermo-mechanical behaviors for carbon nanotube(CNT) reinforced polycarbonate composites and to analyze the trends. Total six models that had the volume fractions of CNT from 0 to 25% in polycarbonate were constructed. To predict thermal behaviors, temperature was risen constantly from 300 to 600K, and the glass transition temperature(GT) and coefficient of thermal expansion(CTE) analyzed by using relationship of temperature and specific volume. The elastic moduli that represented to the mechanical behaviors were also predicted by constant strain. Additionally, the effects of functionalization of CNT on mechanical behaviors of composite were analyzed. The models that was functionalized by Nitrogen doping and COOH group were constructed, and interfacial behaviors and elastic moduli were analyzed. This results show that the agglutinations of CNTs in polycarbonate cause by perturbations of thermo-mechanical behaviors, and the functionalization of CNTs was improved the interfacial response as well as mechanical properties.
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